Navigation

HEAS Data Platform · Materials Science Database

Tb(HoCo)4

Alexandria ALEX

Alex-ID: agm003594846 · Space group: P4_2/n (#86)

Basic Information

Formula
Tb(HoCo)4
Alex-ID
agm003594846
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
389.38
ų
Cell a
5.5463
Å
Cell b
8.3789
Å
Cell c
8.3789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HoCo)4
Tb
2.00 · 11.1%
Ho
8.00 · 44.4%
Co
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.0629
eV/atom
Corrected total energy
-104.0146
eV
Raw total energy
-104.0146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
10.5987
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Tb5Co2 Ho5Co2 HoCo

Computed at

2022-04-04 17:07:16.018792

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003594846).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003594846
data_agm003594846
_cell_length_a     5.54632
_cell_length_b     8.37887
_cell_length_c     8.37887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.38236
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.38226 0.31235 0.92366 1.00000
  Ho2 Ho 0.88226 0.57634 0.81235 1.00000
  Ho3 Ho 0.38226 0.68765 0.07634 1.00000
  Ho4 Ho 0.11774 0.18765 0.57634 1.00000
  Ho5 Ho 0.61774 0.92366 0.68765 1.00000
  Ho6 Ho 0.11774 0.81235 0.42366 1.00000
  Ho7 Ho 0.88226 0.42366 0.18765 1.00000
  Ho8 Ho 0.61774 0.07634 0.31235 1.00000
  Co1 Co 0.63427 0.76340 0.36166 1.00000
  Co2 Co 0.63427 0.23660 0.63834 1.00000
  Co3 Co 0.13427 0.86166 0.73660 1.00000
  Co4 Co 0.86573 0.26340 0.86166 1.00000
  Co5 Co 0.86573 0.73660 0.13834 1.00000
  Co6 Co 0.36573 0.36166 0.23660 1.00000
  Co7 Co 0.36573 0.63834 0.76340 1.00000
  Co8 Co 0.13427 0.13834 0.26340 1.00000
Get direct link